-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.8708    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <ID> (BBL000483)
BBL000483

>  <Rotatable_Bonds> (BBL000483)
4

>  <logP> (BBL000483)
0.666

>  <PSA> (BBL000483)
66.4

>  <H_Donors> (BBL000483)
2

>  <H_Acceptors> (BBL000483)
3

>  <Number_of_rings> (BBL000483)
1

>  <NAME> (BBL000483)
N-(phenylcarbonyl)-beta-alanine

>  <Mol_Weight> (BBL000483)
193.20

>  <Mol_Formula> (BBL000483)
C10H11NO3

>  <Smiles> (BBL000483)
O=C(c1ccccc1)NCCC(=O)O

>  <CAS_Number> (BBL000483)
3440-28-6

>  <Alternative_identifier> (BBL000483)
MFCD07364761

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